3-O-Levulinoyl-3,5-dihydroxy Benzoic Acid Acetate - CAS 861446-21-1

Catalog:	BB060463
Product Name:	3-O-Levulinoyl-3,5-dihydroxy Benzoic Acid Acetate
CAS:	861446-21-1
Synonyms:	3-(Acetyloxy)-5-[(1,4-dioxopentyl)oxy]benzoic Acid

Technical Data

IUPAC Name:	3-acetyloxy-5-hydroxy-2-(4-oxopentanoyl)benzoic acid
Description:	3-O-Levulinoyl-3,5-dihydroxy Benzoic Acid Acetate is a reactant used in the preparation of hydroxylated stilbenes, important antioxidant disease preventative agents, isolated from grape skins and other dietary sources.
Molecular Weight:	294.26
Molecular Formula:	C14H14O7
Canonical SMILES:	CC(=O)CCC(=O)C1=C(C=C(C=C1OC(=O)C)O)C(=O)O
InChI:	InChI=1S/C14H14O7/c1-7(15)3-4-11(18)13-10(14(19)20)5-9(17)6-12(13)21-8(2)16/h5-6,17H,3-4H2,1-2H3,(H,19,20)
InChI Key:	ZVNOLUHFTHTVTF-UHFFFAOYSA-N
Solubility:	Chloroform, Dichloromethane
References:	Andrus, M. & Liu, J. Tetrahedron Lett., 47, 5811 (2006).

Complexity:	443
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	294.07395278
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	294.07395278
Rotatable Bond Count:	7
Topological Polar Surface Area:	118Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1